CID 101523657

7:3 beta-keto acid

Structural Information

Molecular Formula

C₁₀H₃F₁₅O₃

SMILES

C(C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O

InChI

InChI=1S/C10H3F15O3/c11-4(12,2(26)1-3(27)28)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1H2,(H,27,28)

InChIKey

NVECEEWNYKTCOF-UHFFFAOYSA-N

Compound name

4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxodecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 455.98425 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	456.991526	158.6
[M+Na]+	478.973468	165.0
[M-H]-	454.976974	167.0
[M+NH4]+	474.018073	168.7
[M+K]+	494.947408	171.1
[M+H-H2O]+	438.981510	150.0
[M+HCOO]-	500.982451	175.4
[M+CH3COO]-	514.998101	227.5
[M+Na-2H]-	476.958916	158.2
[M]+	455.98370142	156.8
[M]-	455.98479858	156.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.